Structure Database (LMSD)
Common Name
ZK 168281
Systematic Name
(5Z,7E,22E)-(1S,3R,24R)-25-(carboethoxy-methylene)-26,26-cyclo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol
Synonyms
3D model of ZK 168281
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FUDAEUIGIJZUAY-UMIRZPQISA-N
InChi (Click to copy)
InChI=1S/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14+,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@]([C@@]([H])(/C=C/[C@@H](O)C4(CC4)/C=C/C(=O)OCC)C)([H])CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
540.83
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
6.72
Molar Refractivity
148.50
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Created at
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Updated at
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